ethyl 3-[N-[4-[acetyl(2-piperidin-1-ylethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate

C33H36N4O4 — CID 135837784

IUPACethyl 3-[N-[4-[acetyl(2-piperidin-1-ylethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(/C(=N/c3ccc(N(CCN4CCCCC4)C(C)=O)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C33H36N4O4/c1-3-41-33(40)25-12-17-28-29(22-25)35-32(39)30(28)31(24-10-6-4-7-11-24)34-26-13-15-27(16-14-26)37(23(2)38)21-20-36-18-8-5-9-19-36/h4,6-7,10-17,22,35,39H,3,5,8-9,18-21H2,1-2H3/b34-31+
InChIKeyVPBKGDPXRDDMPY-WUVHBKSUSA-N
MW552.68 g/mol
LogP6.06
Rot. Bonds9

About ethyl 3-[N-[4-[acetyl(2-piperidin-1-ylethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate

ethyl 3-[N-[4-[acetyl(2-piperidin-1-ylethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (PubChem CID 135837784) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is ethyl 3-[N-[4-[acetyl(2-piperidin-1-ylethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[N-[4-[acetyl(2-piperidin-1-ylethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
PubChem CID135837784
Molecular FormulaC33H36N4O4
Molecular Weight552.68 g/mol
Exact Mass552.27
IUPAC Nameethyl 3-[N-[4-[acetyl(2-piperidin-1-ylethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(/C(=N/c3ccc(N(CCN4CCCCC4)C(C)=O)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C33H36N4O4/c1-3-41-33(40)25-12-17-28-29(22-25)35-32(39)30(28)31(24-10-6-4-7-11-24)34-26-13-15-27(16-14-26)37(23(2)38)21-20-36-18-8-5-9-19-36/h4,6-7,10-17,22,35,39H,3,5,8-9,18-21H2,1-2H3/b34-31+
InChIKeyVPBKGDPXRDDMPY-WUVHBKSUSA-N
XLogP6.06
TPSA98.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 3-[N-[4-[acetyl(2-piperidin-1-ylethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate with MolForge

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Related Compounds

4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid
CID 135837786
methyl 3-[N-[4-[acetyl-[2-(methylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838004
ethyl 3-[N-[4-[3-(dimethylamino)propyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837875
ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838016
ethyl 3-[N-[4-[2-(dimethylamino)ethyl-(furan-2-carbonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837814
ethyl 3-[N-[4-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837813
ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate
CID 135837921
ethyl 3-[N-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837991
ethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837985
ethyl 3-[N-[4-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837732
N-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-pyrrolidin-1-ylacetamide
CID 135622032
methyl 3-[N-[4-[benzoyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838090

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[N-[4-[acetyl(2-piperidin-1-ylethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The IUPAC name of ethyl 3-[N-[4-[acetyl(2-piperidin-1-ylethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (CID 135837784) is ethyl 3-[N-[4-[acetyl(2-piperidin-1-ylethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.
What is the SMILES notation for ethyl 3-[N-[4-[acetyl(2-piperidin-1-ylethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The canonical SMILES for ethyl 3-[N-[4-[acetyl(2-piperidin-1-ylethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is CCOC(=O)c1ccc2c(/C(=N/c3ccc(N(CCN4CCCCC4)C(C)=O)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of ethyl 3-[N-[4-[acetyl(2-piperidin-1-ylethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The InChIKey is VPBKGDPXRDDMPY-WUVHBKSUSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-3-41-33(40)25-12-17-28-29(22-25)35-32(39)30(28)31(24-10-6-4-7-11-24)34-26-13-15-27(16-14-26)37(23(2)38)21-20-36-18-8-5-9-19-36/h4,6-7,10-17,22,35,39H,3,5,8-9,18-21H2,1-2H3/b34-31+.
What are the key properties of ethyl 3-[N-[4-[acetyl(2-piperidin-1-ylethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
ethyl 3-[N-[4-[acetyl(2-piperidin-1-ylethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate has a molecular weight of 552.68 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[N-[4-[acetyl(2-piperidin-1-ylethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is sourced from PubChem (CID 135837784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).